Multiwfn forum

AlessioM

Member

Registered: 2022-10-11

Posts: 11

Fukui function in "frozen core approximation"

Dear Prof. Tian Lu

I have calculated condensed fukui function as in the example 4.22 (Phenol molecule) with finite difference method approach.

Is there any way to calculate fukui function with "frozen core approximation" with multiwfn ?
(i.e homo density for electrophilic attacks and lumo density for nucleophilic attacks calculation?)

If not possible, where can i extract those values?

I appreciate a lot !

Best regards !

Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Fukui function in "frozen core approximation"

Dear Alessio,

You should use orbital composition analysis module to analyze contributions of various atoms to HOMO and LUMO. Please check Section 4.8 of Multiwfn manual for example.

Best regards,

Tian